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PUBCHEM-ZINC03777916

 MMsINC code: MMs03075776
Type: Neutral
Formula: C28H19NO9
SMILES:   O1CCN2C1(Cc1c(C2=O)c(O)c2c3c(ccc2c1)C(=O)C=1Oc2c(cc(O)c(OC)c
2)C(=O)C=1C3=O)C
InChI:   InChI=1/C28H19NO9/c1-28-10-12-7-11-3-4-13-20(18(11)24(33)19(12)27(35)29(28)5-6-37-28)25(34)21-22(31)14-8-15(30)17(36-2)9-16(14)38-26(21)23(13)32/h3-4,7-9,30,33H,5-6,10H2,1-2H3/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=215.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.458 g/mol  logS: -7.4462  SlogP: 2.91267  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0182962  Sterimol/B1: 2.06308  Sterimol/B2: 4.85246  Sterimol/B3: 5.22151
  Sterimol/B4: 5.67755  Sterimol/L: 21.8512 
 
 Surface and Volume Properties
  Accessible surface: 721.513  Positive charged surface: 481.229  Negative charged surface: 230.649  Volume: 433.125
  Hydrophobic surface: 474.375  Hydrophilic surface: 247.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.